(Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide

C19H18IN3O3 — CID 108859945

IUPAC(Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
SMILESCOc1ccc(N/C=C(/C#N)C(=O)Nc2ccc(I)cc2C)cc1OC
InChIInChI=1S/C19H18IN3O3/c1-12-8-14(20)4-6-16(12)23-19(24)13(10-21)11-22-15-5-7-17(25-2)18(9-15)26-3/h4-9,11,22H,1-3H3,(H,23,24)/b13-11-
InChIKeyMDRIVKSXIYAZHA-QBFSEMIESA-N
MW463.28 g/mol
LogP4.07
Rot. Bonds6

About (Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide

(Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide (PubChem CID 108859945) has the molecular formula C19H18IN3O3 and a molecular weight of 463.28 g/mol. Its IUPAC name is (Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
PubChem CID108859945
Molecular FormulaC19H18IN3O3
Molecular Weight463.28 g/mol
Exact Mass463.04
IUPAC Name(Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
SMILESCOc1ccc(N/C=C(/C#N)C(=O)Nc2ccc(I)cc2C)cc1OC
InChIInChI=1S/C19H18IN3O3/c1-12-8-14(20)4-6-16(12)23-19(24)13(10-21)11-22-15-5-7-17(25-2)18(9-15)26-3/h4-9,11,22H,1-3H3,(H,23,24)/b13-11-
InChIKeyMDRIVKSXIYAZHA-QBFSEMIESA-N
XLogP4.07
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.28
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(4-bromoanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108859947
(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860240
(Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(2-methoxyphenyl)prop-2-enamide
CID 108820894
(Z)-2-cyano-3-(4-ethoxyanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860053
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(4-hydroxy-2-methylanilino)prop-2-enamide
CID 108815017
(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843205
(Z)-N-(2-chlorophenyl)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enamide
CID 108824251
methyl 2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)-3-oxoprop-1-enyl]amino]acetate
CID 108860269
4-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]benzoic acid
CID 108823132
(Z)-2-cyano-3-(2,3-dimethylanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860058
ethyl 2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]benzoate
CID 108826859
(Z)-3-(2-bromoanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860220

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide (CID 108859945) is (Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide is COc1ccc(N/C=C(/C#N)C(=O)Nc2ccc(I)cc2C)cc1OC.
What is the InChIKey of (Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide?
The InChIKey is MDRIVKSXIYAZHA-QBFSEMIESA-N. The full InChI is InChI=1S/C19H18IN3O3/c1-12-8-14(20)4-6-16(12)23-19(24)13(10-21)11-22-15-5-7-17(25-2)18(9-15)26-3/h4-9,11,22H,1-3H3,(H,23,24)/b13-11-.
What are the key properties of (Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide?
(Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide has a molecular weight of 463.28 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 108859945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).